Chemical ID: 5286641

CC(C)Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccccc5F
Chemical ID:
5286641
Name [?]:
None
SMILES [?]:
CC(C)Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccccc5F
InChi [?]:
InChI=1/C23H18FN3O3S/c1-12(2)11-17-25-26-23(31-17)27-19(13-7-3-5-9-15(13)24)18-20(28)14-8-4-6-10-16(14)30-21(18)22(27)29/h3-10,12,19H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,27,17,28,18,26,16,29,19,4,2,25,15,30,20,5,12,11,13,22,23,8,31,6,7,10,14,24,21,9/E:(1,2)/rA:31cCCCCCNNCSNCCCOCCCCCCOCCOCCCCCCF/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s10s22;d23;s11;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18FN3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.1469
Area:614.44
Solvation:-4.21413
Coulombic:-43.7563
Bond Count [?]
All:35
Single:24
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:435.472
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.99
LogP (Chemaxon):4.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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